CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193455 (106793)

Formula C₂₁H₂₈O₆

MW 376.45

InChIKey GUSVXFPRNUPMFZ-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.4417

PSA 115.06

MR 98.6322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.92741

PM7_Total_Energy_ev -4730.00735

PM7_Electronic_Energy_ev -41459.79446

PM7_Dipole_Debye 8.18416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 351.6

PM7_COSMO_Volue_cubic_ang 447.92

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 9.338

PM7_Global_Hardness_ev 4.669

PM7_Global_Softness_ev 0.21417862497322768

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.16725

PM7_Electrophilicity_ev 2.685806810880274

OPENEYE_Name 2-[(8~{S},9~{S},10~{R},11~{R},13~{S},14~{S},16~{S},17~{S})-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]acetic acid

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC(C4(CC(=O)O)O)O)C)O)C

Canonical_SMILES O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1C[C@@H]([C@]2(O)CC(=O)O)O)C)C

InChI 1/C21H28O6/c1-19-6-5-12(22)7-11(19)3-4-13-14-8-16(24)21(27,10-17(25)26)20(14,2)9-15(23)18(13)19/h5-7,13-16,18,23-24,27H,3-4,8-10H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C21H28O6/c1-19-6-5-12(22)7-11(19)3-4-13-14-8-16(24)21(27,10-17(25)26)20(14,2)9-15(23)18(13)19/h5-7,13-16,18,23-24,27H,3-4,8-10H2,1-2H3,(H,25,26)/t13-,14-,15+,16-,18+,19-,20-,21+/m0/s1

AuxInfo 1/1/N:19,20,7,8,1,3,2,9,10,21,4,5,11,12,15,14,6,13,16,17,18,22,26,25,23,24,27/E:(25,26)/F:19,20,7,8,1,3,2,9,10,21,4,5,11,12,15,14,6,13,16,17,18,22,26,25,24,23,27/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s8;s9s11;s11;s9;s10s13;s3s4s13;s10s12;s14s17;s16;s17;s6s18;d5;d6;s6;s14;s15;s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;3.4464,5.1306,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;3.7863,6.071,0;2.4619,4.9548,0;7.8153,2.2074,0;1.6123,2.3437,0;6.3461,4.3663,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;6.2659,2.9853,0;2.4257,2.9894,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.4732,4.6882,0;3.7085,4.0437,0;2.1397,5.3371,0;8.1378,2.5895,0;1.29,2.726,0;6.176,4.8365,0;

Duplicates ChEBI193455

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193455.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193455.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193455.sdf

Formula	C₂₁H₂₈O₆
MW	376.45
InChIKey	GUSVXFPRNUPMFZ-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.4417
PSA	115.06
MR	98.6322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.92741
PM7_Total_Energy_ev	-4730.00735
PM7_Electronic_Energy_ev	-41459.79446
PM7_Dipole_Debye	8.18416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	351.6
PM7_COSMO_Volue_cubic_ang	447.92
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	9.338
PM7_Global_Hardness_ev	4.669
PM7_Global_Softness_ev	0.21417862497322768
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.16725
PM7_Electrophilicity_ev	2.685806810880274
OPENEYE_Name	2-[(8~{S},9~{S},10~{R},11~{R},13~{S},14~{S},16~{S},17~{S})-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]acetic acid
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC(C4(CC(=O)O)O)O)C)O)C
Canonical_SMILES	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1C[C@@H]([C@]2(O)CC(=O)O)O)C)C
InChI	1/C21H28O6/c1-19-6-5-12(22)7-11(19)3-4-13-14-8-16(24)21(27,10-17(25)26)20(14,2)9-15(23)18(13)19/h5-7,13-16,18,23-24,27H,3-4,8-10H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C21H28O6/c1-19-6-5-12(22)7-11(19)3-4-13-14-8-16(24)21(27,10-17(25)26)20(14,2)9-15(23)18(13)19/h5-7,13-16,18,23-24,27H,3-4,8-10H2,1-2H3,(H,25,26)/t13-,14-,15+,16-,18+,19-,20-,21+/m0/s1
AuxInfo	1/1/N:19,20,7,8,1,3,2,9,10,21,4,5,11,12,15,14,6,13,16,17,18,22,26,25,23,24,27/E:(25,26)/F:19,20,7,8,1,3,2,9,10,21,4,5,11,12,15,14,6,13,16,17,18,22,26,25,24,23,27/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s8;s9s11;s11;s9;s10s13;s3s4s13;s10s12;s14s17;s16;s17;s6s18;d5;d6;s6;s14;s15;s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;3.4464,5.1306,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;3.7863,6.071,0;2.4619,4.9548,0;7.8153,2.2074,0;1.6123,2.3437,0;6.3461,4.3663,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;6.2659,2.9853,0;2.4257,2.9894,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.4732,4.6882,0;3.7085,4.0437,0;2.1397,5.3371,0;8.1378,2.5895,0;1.29,2.726,0;6.176,4.8365,0;
Duplicates	ChEBI193455
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193455.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193455.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193455.sdf